GENERAL INFO

Title: 000169724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 N 2 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1105.52271709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8676 -0.1153 2.5696 9.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8554 -145.0394 -147.7039 2.9426 -14.6635 -3.2885

JOB |

Energies

Energy Value Units
SCF Done: -1105.52269332 Eh
Zero-point correction 0.315310 Eh
Thermal correction to Energy 0.335204 Eh
Thermal correction to Enthalpy 0.336148 Eh
Thermal correction to Gibbs Free Energy 0.266861 Eh
Sum of electronic and zero-point Energies -1105.207383 Eh
Sum of electronic and thermal Energies -1105.187489 Eh
Sum of electronic and thermal Enthalpies -1105.186545 Eh
Sum of electronic and thermal Free Energies -1105.255832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8497 -0.3066 2.6156 9.2332

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0381 -144.8042 -148.3133 3.6600 -14.4218 -3.0022

Report data Creative Commons License
This HTML file Creative Commons License